2-{2-methyl-6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine

• ChemBase编号: 841513
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(nc2c([nH]1)cccc2C)C1N(c2nc(nc(c2)CCN)C)CCC1
• Canonical SMILES: NCCc1cc(nc(n1)C)N1CCCC1c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H24N6/c1-12-5-3-6-15-18(12)24-19(23-15)16-7-4-10-25(16)17-11-14(8-9-20)21-13(2)22-17/h3,5-6,11,16H,4,7-10,20H2,1-2H3,(H,23,24)
• InChIKey: CXHQSYSVILNAQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethan-1-amine
• IUPAC传统名: 2-{2-methyl-6-[2-(4-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethanamine
• 别名: (2-{2-methyl-6-[2-(4-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]pyrimidin-4-yl}ethyl)amine

理论计算性质

JChem

• Acid pKa: 11.907319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38406333
• LogD (pH = 7.4): 0.9920305
• Log P: 3.1338203
• 摩尔折射率: 99.917 cm^3
• 极化性: 38.895622 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -1.75
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 4